CID 2762513

2-cyanoisonicotinic acid

Structural Information

Molecular Formula

C₇H₄N₂O₂

SMILES

C1=CN=C(C=C1C(=O)O)C#N

InChI

InChI=1S/C7H4N2O2/c8-4-6-3-5(7(10)11)1-2-9-6/h1-3H,(H,10,11)

InChIKey

MPSVJNPESHZCIB-UHFFFAOYSA-N

Compound name

2-cyanopyridine-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 313
Patents: 148.02728 Da
Monoisotopic Mass: 0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	149.034556	128.6
[M+Na]+	171.016498	138.9
[M-H]-	147.020004	129.6
[M+NH4]+	166.061103	145.7
[M+K]+	186.990438	136.7
[M+H-H2O]+	131.024540	115.9
[M+HCOO]-	193.025481	147.1
[M+CH3COO]-	207.041131	184.9
[M+Na-2H]-	169.001946	134.9
[M]+	148.02673142	123.1
[M]-	148.02782858	123.1

Literature stripe

literature stripe

Patent stripe

patents stripe